4-[(3-methoxyphenyl)methyl](2,2,6,6-2H4)piperidine

• ChemBase ID: 172897
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1(cccc(c1)CC1CCNCC1)OC
• Canonical SMILES: COc1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C13H19NO/c1-15-13-4-2-3-12(10-13)9-11-5-7-14-8-6-11/h2-4,10-11,14H,5-9H2,1H3
• InChIKey: VFWKXVIOKYFWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methoxyphenyl)methyl](2,2,6,6-^2H₄)piperidine
• IUPAC Traditional name: 4-[(3-methoxyphenyl)methyl](2,2,6,6-^2H₄)piperidine
• Synonyms: 4-[(3-Methoxyphenyl)methyl]piperidine-d4; 4-(3-Methoxybenzyl)piperidine-d4

Database IDs

• PubChem SID: 164228807
• PubChem CID: 71750063

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.86635816
• LogD (pH = 7.4): -0.40944827
• Log P: 2.3652081
• Molar Refractivity: 62.5432 cm^3
• Polarizability: 24.636602 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M261177

Labelled 4-(3-Methoxybenzyl)piperidine (M261175). Used in the preparation of (3-alkoxybenzyl)piperidine derivatives as melatonergic agents.

REFERENCES

• Lobner., et al.: Neurosci. Lett., 117, 169 (1990)
• Rao., et al.: Neuropharmacology, 29, 1199 (1990)